manganese(2+);5,10,15-tris(1-ethylpyridin-1-ium-3-yl)-20-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-22,24-diide

C48H41F3MnN8+4 — CID 58503618

IUPACmanganese(2+);5,10,15-tris(1-ethylpyridin-1-ium-3-yl)-20-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-22,24-diide
SMILESCC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CC)c4)c4ccc([n-]4)c(-c4ccc[n+](CC(F)(F)F)c4)c4nc(c(-c5ccc[n+](CC)c5)c5ccc2[n-]5)C=C4)C=C3)c1.[Mn+2]
InChIInChI=1S/C48H41F3N8.Mn/c1-4-56-23-7-11-32(27-56)44-36-15-17-38(52-36)45(33-12-8-24-57(5-2)28-33)40-19-21-42(54-40)47(35-14-10-26-59(30-35)31-48(49,50)51)43-22-20-41(55-43)46(39-18-16-37(44)53-39)34-13-9-25-58(6-3)29-34;/h7-30H,4-6,31H2,1-3H3;/q2*+2/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-;
InChIKeyDWDIUPPPIGFYBP-RUNSENEXSA-N
MW841.84 g/mol
LogP8.35
Rot. Bonds8

About manganese(2+);5,10,15-tris(1-ethylpyridin-1-ium-3-yl)-20-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-22,24-diide

manganese(2+);5,10,15-tris(1-ethylpyridin-1-ium-3-yl)-20-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-22,24-diide (PubChem CID 58503618) has the molecular formula C48H41F3MnN8+4 and a molecular weight of 841.84 g/mol. Its IUPAC name is manganese(2+);5,10,15-tris(1-ethylpyridin-1-ium-3-yl)-20-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-22,24-diide.

Molecular Properties

Compound Namemanganese(2+);5,10,15-tris(1-ethylpyridin-1-ium-3-yl)-20-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-22,24-diide
PubChem CID58503618
Molecular FormulaC48H41F3MnN8+4
Molecular Weight841.84 g/mol
Exact Mass841.28
IUPAC Namemanganese(2+);5,10,15-tris(1-ethylpyridin-1-ium-3-yl)-20-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-22,24-diide
SMILESCC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CC)c4)c4ccc([n-]4)c(-c4ccc[n+](CC(F)(F)F)c4)c4nc(c(-c5ccc[n+](CC)c5)c5ccc2[n-]5)C=C4)C=C3)c1.[Mn+2]
InChIInChI=1S/C48H41F3N8.Mn/c1-4-56-23-7-11-32(27-56)44-36-15-17-38(52-36)45(33-12-8-24-57(5-2)28-33)40-19-21-42(54-40)47(35-14-10-26-59(30-35)31-48(49,50)51)43-22-20-41(55-43)46(39-18-16-37(44)53-39)34-13-9-25-58(6-3)29-34;/h7-30H,4-6,31H2,1-3H3;/q2*+2/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-;
InChIKeyDWDIUPPPIGFYBP-RUNSENEXSA-N
XLogP8.35
TPSA69.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.84
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze manganese(2+);5,10,15-tris(1-ethylpyridin-1-ium-3-yl)-20-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-22,24-diide with MolForge

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Related Compounds

tetrakis(N-methyl-4-pyridiniumyl)porphine manganese(III) complex
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CID 136037251
Bmx-010
CID 10033875
ZINC;5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methylpyridin-4-ylidene)porphyrin-22-ide
CID 5489106
Pyridoclax
CID 92042827
Zinc tetra(4-N-methylpyridyl)porphine
CID 4547397
1,2-Bis(4'-methyl-2,2'-bipyridin-4-yl)ethane
CID 15771932
2,4,6-Tri(pyridin-4-yl)pyridine
CID 46317148
(4,4'-Di-tert-butyl-2,2'-bipyridine)bis[3,5-difluoro-2-[5-trifluoromethyl-2-pyridinyl-kappaN)phenyl-kappaC]iridium(III) Hexafluorophosphate
CID 53260182
(4,4'-Di-tert-butyl-2,2'-bipyridine)bis((2-pyridinyl)phenyl)iridium(III) Hexafluorophosphate
CID 60146995
Manganese meso-tetra-(4-methyl-4-pyridinium)porphyrin
CID 49765035
1-[4-[[bis(2-pyridylmethyl)amino]methyl]phenyl]-N,N-bis(2-pyridylmethyl)methanamine
CID 15940300

Frequently Asked Questions

What is the IUPAC name of manganese(2+);5,10,15-tris(1-ethylpyridin-1-ium-3-yl)-20-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-22,24-diide?
The IUPAC name of manganese(2+);5,10,15-tris(1-ethylpyridin-1-ium-3-yl)-20-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-22,24-diide (CID 58503618) is manganese(2+);5,10,15-tris(1-ethylpyridin-1-ium-3-yl)-20-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-22,24-diide.
What is the SMILES notation for manganese(2+);5,10,15-tris(1-ethylpyridin-1-ium-3-yl)-20-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-22,24-diide?
The canonical SMILES for manganese(2+);5,10,15-tris(1-ethylpyridin-1-ium-3-yl)-20-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-22,24-diide is CC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CC)c4)c4ccc([n-]4)c(-c4ccc[n+](CC(F)(F)F)c4)c4nc(c(-c5ccc[n+](CC)c5)c5ccc2[n-]5)C=C4)C=C3)c1.[Mn+2].
What is the InChIKey of manganese(2+);5,10,15-tris(1-ethylpyridin-1-ium-3-yl)-20-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-22,24-diide?
The InChIKey is DWDIUPPPIGFYBP-RUNSENEXSA-N. The full InChI is InChI=1S/C48H41F3N8.Mn/c1-4-56-23-7-11-32(27-56)44-36-15-17-38(52-36)45(33-12-8-24-57(5-2)28-33)40-19-21-42(54-40)47(35-14-10-26-59(30-35)31-48(49,50)51)43-22-20-41(55-43)46(39-18-16-37(44)53-39)34-13-9-25-58(6-3)29-34;/h7-30H,4-6,31H2,1-3H3;/q2*+2/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-;.
What are the key properties of manganese(2+);5,10,15-tris(1-ethylpyridin-1-ium-3-yl)-20-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-22,24-diide?
manganese(2+);5,10,15-tris(1-ethylpyridin-1-ium-3-yl)-20-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-22,24-diide has a molecular weight of 841.84 g/mol, XLogP of 8.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(2+);5,10,15-tris(1-ethylpyridin-1-ium-3-yl)-20-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-22,24-diide is sourced from PubChem (CID 58503618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).